[2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate

C14H11F3O4S — CID 10664295

IUPAC[2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(CC2CO2)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C14H11F3O4S/c15-14(16,17)22(18,19)21-13-10(7-11-8-20-11)6-5-9-3-1-2-4-12(9)13/h1-6,11H,7-8H2
InChIKeyOSHVFZPPLYZQQA-UHFFFAOYSA-N
MW332.30 g/mol
LogP3.01
Rot. Bonds4

About [2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate

[2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate (PubChem CID 10664295) has the molecular formula C14H11F3O4S and a molecular weight of 332.30 g/mol. Its IUPAC name is [2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate
PubChem CID10664295
Molecular FormulaC14H11F3O4S
Molecular Weight332.30 g/mol
Exact Mass332.03
IUPAC Name[2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate
SMILESO=S(=O)(Oc1c(CC2CO2)ccc2ccccc12)C(F)(F)F
InChIInChI=1S/C14H11F3O4S/c15-14(16,17)22(18,19)21-13-10(7-11-8-20-11)6-5-9-3-1-2-4-12(9)13/h1-6,11H,7-8H2
InChIKeyOSHVFZPPLYZQQA-UHFFFAOYSA-N
XLogP3.01
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate?
The IUPAC name of [2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate (CID 10664295) is [2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate.
What is the SMILES notation for [2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate?
The canonical SMILES for [2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate is O=S(=O)(Oc1c(CC2CO2)ccc2ccccc12)C(F)(F)F.
What is the InChIKey of [2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate?
The InChIKey is OSHVFZPPLYZQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3O4S/c15-14(16,17)22(18,19)21-13-10(7-11-8-20-11)6-5-9-3-1-2-4-12(9)13/h1-6,11H,7-8H2.
What are the key properties of [2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate?
[2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate has a molecular weight of 332.30 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(oxiran-2-ylmethyl)naphthalen-1-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10664295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).